lithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;1-phenylpiperazine;pyridine-2,6-dicarboxylic acid;hydroxide

C95H110F5LiN16O14 — CID 160519255

IUPAClithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;1-phenylpiperazine;pyridine-2,6-dicarboxylic acid;hydroxide
SMILESCO.COC(=O)c1cccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)n1.Fc1ccc(CN2CCNCC2)cc1.O=C(O)c1cccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)n1.O=C(O)c1cccc(C(=O)O)n1.O=C(c1cccc(C(=O)N2CCN(c3ccccc3)CC2)n1)N1CCN(Cc2ccc(F)cc2)CC1.[2H]CF.[Li+].[OH-].c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C28H30FN5O2.C19H20FN3O3.C18H18FN3O3.C11H15FN2.C10H14N2.C7H5NO4.CH3F.CH4O.Li.H2O/c29-23-11-9-22(10-12-23)21-31-13-15-33(16-14-31)27(35)25-7-4-8-26(30-25)28(36)34-19-17-32(18-20-34)24-5-2-1-3-6-24;1-26-19(25)17-4-2-3-16(21-17)18(24)23-11-9-22(10-12-23)13-14-5-7-15(20)8-6-14;19-14-6-4-13(5-7-14)12-21-8-10-22(11-9-21)17(23)15-2-1-3-16(20-15)18(24)25;12-11-3-1-10(2-4-11)9-14-7-5-13-6-8-14;1-2-4-10(5-3-1)12-8-6-11-7-9-12;9-6(10)4-2-1-3-5(8-4)7(11)12;2*1-2;;/h1-12H,13-21H2;2-8H,9-13H2,1H3;1-7H,8-12H2,(H,24,25);1-4,13H,5-9H2;1-5,11H,6-9H2;1-3H,(H,9,10)(H,11,12);1H3;2H,1H3;;1H2/q;;;;;;;;+1;/p-1/i;;;;;;1D;;;
InChIKeyQUBDTKXRJJEAKV-WPEJIVRLSA-M
MW1802.96 g/mol
LogP6.81
Rot. Bonds18

About lithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;1-phenylpiperazine;pyridine-2,6-dicarboxylic acid;hydroxide

lithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;1-phenylpiperazine;pyridine-2,6-dicarboxylic acid;hydroxide (PubChem CID 160519255) has the molecular formula C95H110F5LiN16O14 and a molecular weight of 1802.96 g/mol. Its IUPAC name is lithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;1-phenylpiperazine;pyridine-2,6-dicarboxylic acid;hydroxide.

Molecular Properties

Compound Namelithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;1-phenylpiperazine;pyridine-2,6-dicarboxylic acid;hydroxide
PubChem CID160519255
Molecular FormulaC95H110F5LiN16O14
Molecular Weight1802.96 g/mol
Exact Mass1801.85
IUPAC Namelithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;1-phenylpiperazine;pyridine-2,6-dicarboxylic acid;hydroxide
SMILESCO.COC(=O)c1cccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)n1.Fc1ccc(CN2CCNCC2)cc1.O=C(O)c1cccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)n1.O=C(O)c1cccc(C(=O)O)n1.O=C(c1cccc(C(=O)N2CCN(c3ccccc3)CC2)n1)N1CCN(Cc2ccc(F)cc2)CC1.[2H]CF.[Li+].[OH-].c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C28H30FN5O2.C19H20FN3O3.C18H18FN3O3.C11H15FN2.C10H14N2.C7H5NO4.CH3F.CH4O.Li.H2O/c29-23-11-9-22(10-12-23)21-31-13-15-33(16-14-31)27(35)25-7-4-8-26(30-25)28(36)34-19-17-32(18-20-34)24-5-2-1-3-6-24;1-26-19(25)17-4-2-3-16(21-17)18(24)23-11-9-22(10-12-23)13-14-5-7-15(20)8-6-14;19-14-6-4-13(5-7-14)12-21-8-10-22(11-9-21)17(23)15-2-1-3-16(20-15)18(24)25;12-11-3-1-10(2-4-11)9-14-7-5-13-6-8-14;1-2-4-10(5-3-1)12-8-6-11-7-9-12;9-6(10)4-2-1-3-5(8-4)7(11)12;2*1-2;;/h1-12H,13-21H2;2-8H,9-13H2,1H3;1-7H,8-12H2,(H,24,25);1-4,13H,5-9H2;1-5,11H,6-9H2;1-3H,(H,9,10)(H,11,12);1H3;2H,1H3;;1H2/q;;;;;;;;+1;/p-1/i;;;;;;1D;;;
InChIKeyQUBDTKXRJJEAKV-WPEJIVRLSA-M
XLogP6.81
TPSA364.73 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001802.96
LogP ≤ 56.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Analyze lithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;1-phenylpiperazine;pyridine-2,6-dicarboxylic acid;hydroxide with MolForge

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Related Compounds

Tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);samarium
CID 139213299
Tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);europium
CID 139213314
Tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);terbium
CID 139213329
Dysprosium;tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid)
CID 139213344
CID 157458292
CID 157458292
6-[[4-[[6-(2-aminoethylcarbamoyl)-4-methyl-2-pyridinyl]methyl]-7-[(6-carboxylato-4-methyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylpyridine-2-carboxylate;ditert-butyl 7-[[4-methyl-6-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate;dysprosium(3+);ethyl 6-[[4-[(6-ethoxycarbonyl-4-methyl-2-pyridinyl)methyl]-7-[[4-methyl-6-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylpyridine-2-carboxylate;4-methyl-6-(1,4,7-triazonan-1-ylmethyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]pyridine-2-carboxamide;1,4,7-triazonane
CID 157854756
benzyl (2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-(6-methoxycarbonylpyridine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;6-methoxycarbonylpyridine-2-carboxylic acid;methyl (4S,7S)-1,5-dioxo-4-[(2,2,2-trifluoroacetyl)amino]-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (4S,7S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate
CID 161556637
ditert-butyl 7-[[6-ethoxycarbonyl-4-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate;ditert-butyl 1,4,7-triazonane-1,4-dicarboxylate;ethyl 4-bromo-6-(hydroxymethyl)pyridine-2-carboxylate;ethyl 6-(bromomethyl)-4-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethynyl]pyridine-2-carboxylate;ethyl 6-(hydroxymethyl)-4-[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethynyl]pyridine-2-carboxylate;ethyl 4-[2-(4-methylphenyl)ethynyl]-6-(1,4,7-triazonan-1-ylmethyl)pyridine-2-carboxylate;N-(4-ethynylphenyl)-2,2,2-trifluoroacetamide
CID 161782411
benzyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[(2R)-6-methoxycarbonylpiperidine-2-carbonyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;6-methoxycarbonylpyridine-2-carboxylic acid;methyl (7S,10aR)-1,5-dioxo-4-[(2,2,2-trifluoroacetyl)amino]-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (4S,7S,10aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate
CID 162083866
benzyl (2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-(6-methoxycarbonylpiperidine-2-carbonyl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;6-methoxycarbonylpyridine-2-carboxylic acid;methyl (4S,7S)-1,5-dioxo-4-[(2,2,2-trifluoroacetyl)amino]-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;methyl (4S,7S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-dioxo-4,7,8,9,10,10a-hexahydro-3H-pyrido[2,1-c][1,4]oxazepine-7-carboxylate;2-O-methyl 6-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] pyridine-2,6-dicarboxylate
CID 162083867
CID 169225579
CID 169225579
4-[3-[2-[2-[3-[2-Carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl-[3-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl-[2-[3-[2-carboxy-6-[[16-[[6-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl]amino]propyl]amino]ethylamino]-3-oxopropyl]-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
CID 169225583

Frequently Asked Questions

What is the IUPAC name of lithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;1-phenylpiperazine;pyridine-2,6-dicarboxylic acid;hydroxide?
The IUPAC name of lithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;1-phenylpiperazine;pyridine-2,6-dicarboxylic acid;hydroxide (CID 160519255) is lithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;1-phenylpiperazine;pyridine-2,6-dicarboxylic acid;hydroxide.
What is the SMILES notation for lithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;1-phenylpiperazine;pyridine-2,6-dicarboxylic acid;hydroxide?
The canonical SMILES for lithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;1-phenylpiperazine;pyridine-2,6-dicarboxylic acid;hydroxide is CO.COC(=O)c1cccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)n1.Fc1ccc(CN2CCNCC2)cc1.O=C(O)c1cccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)n1.O=C(O)c1cccc(C(=O)O)n1.O=C(c1cccc(C(=O)N2CCN(c3ccccc3)CC2)n1)N1CCN(Cc2ccc(F)cc2)CC1.[2H]CF.[Li+].[OH-].c1ccc(N2CCNCC2)cc1.
What is the InChIKey of lithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;1-phenylpiperazine;pyridine-2,6-dicarboxylic acid;hydroxide?
The InChIKey is QUBDTKXRJJEAKV-WPEJIVRLSA-M. The full InChI is InChI=1S/C28H30FN5O2.C19H20FN3O3.C18H18FN3O3.C11H15FN2.C10H14N2.C7H5NO4.CH3F.CH4O.Li.H2O/c29-23-11-9-22(10-12-23)21-31-13-15-33(16-14-31)27(35)25-7-4-8-26(30-25)28(36)34-19-17-32(18-20-34)24-5-2-1-3-6-24;1-26-19(25)17-4-2-3-16(21-17)18(24)23-11-9-22(10-12-23)13-14-5-7-15(20)8-6-14;19-14-6-4-13(5-7-14)12-21-8-10-22(11-9-21)17(23)15-2-1-3-16(20-15)18(24)25;12-11-3-1-10(2-4-11)9-14-7-5-13-6-8-14;1-2-4-10(5-3-1)12-8-6-11-7-9-12;9-6(10)4-2-1-3-5(8-4)7(11)12;2*1-2;;/h1-12H,13-21H2;2-8H,9-13H2,1H3;1-7H,8-12H2,(H,24,25);1-4,13H,5-9H2;1-5,11H,6-9H2;1-3H,(H,9,10)(H,11,12);1H3;2H,1H3;;1H2/q;;;;;;;;+1;/p-1/i;;;;;;1D;;;.
What are the key properties of lithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;1-phenylpiperazine;pyridine-2,6-dicarboxylic acid;hydroxide?
lithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;1-phenylpiperazine;pyridine-2,6-dicarboxylic acid;hydroxide has a molecular weight of 1802.96 g/mol, XLogP of 6.81, 18 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;deuterio(fluoro)methane;1-[(4-fluorophenyl)methyl]piperazine;6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid;[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[6-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]methanone;methanol;methyl 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxylate;1-phenylpiperazine;pyridine-2,6-dicarboxylic acid;hydroxide is sourced from PubChem (CID 160519255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).